
 CHEMBL570521

 48 51  0  0  0  0  0  0  0  0999 V2000
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   -0.0439   -1.1498   -0.4965 C   0  0  0  0  0
   -1.3971   -0.8050   -0.2619 C   0  0  0  0  0
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   -3.7266   -0.7176    0.3621 S   0  0  0  0  0
   -3.2309    0.6977   -0.3460 N   0  0  0  0  0
   -1.9365    0.5453   -0.6650 C   0  0  0  0  0
   -1.0922    1.4857   -1.2905 C   0  0  0  0  0
    0.2497    1.0985   -1.4988 C   0  0  0  0  0
   -1.6607    3.0749   -1.7626 S   0  0  0  0  0
   -0.4903    3.8790   -2.0544 O   0  0  0  0  0
   -2.7050    2.9100   -2.7499 O   0  0  0  0  0
   -2.3604    3.6731   -0.3257 N   0  0  0  0  0
   -2.8221    5.0390   -0.4291 C   0  0  0  0  0
   -4.1670    5.3532   -0.7009 C   0  0  0  0  0
   -4.5561    6.6944   -0.8461 C   0  0  0  0  0
   -3.6066    7.7125   -0.7435 C   0  0  0  0  0
   -2.2727    7.3940   -0.4936 C   0  0  0  0  0
   -1.8766    6.0662   -0.3399 C   0  0  0  0  0
   -1.1092    8.6549   -0.3669 Cl  0  0  0  0  0
   -5.1935    4.2823   -0.7571 C   0  0  0  0  0
   -5.0855    3.3053   -0.0254 O   0  0  0  0  0
   -6.2134    4.4623   -1.6685 N   0  0  0  0  0
   -7.1981    3.4159   -1.8820 C   0  0  0  0  0
   -8.3873    3.9324   -2.6907 C   0  0  0  0  0
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   -9.3960    1.9923   -3.9586 C   0  0  0  0  0
  -10.3948    1.0287   -4.1433 C   0  0  0  0  0
  -11.4642    0.9529   -3.2456 C   0  0  0  0  0
  -11.5264    1.8372   -2.1653 C   0  0  0  0  0
  -10.5287    2.7980   -1.9830 C   0  0  0  0  0
  -12.7372   -0.2031   -3.4130 Cl  0  0  0  0  0
  -10.2475   -0.0305   -5.5007 Cl  0  0  0  0  0
    1.7998   -0.3946   -1.3091 H   0  0  0  0  0
    0.3519   -2.1164   -0.2070 H   0  0  0  0  0
    0.9402    1.7992   -1.9725 H   0  0  0  0  0
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   -0.8319    5.8293   -0.1524 H   0  0  0  0  0
   -6.0377    5.1033   -2.4327 H   0  0  0  0  0
   -7.5244    3.0401   -0.9047 H   0  0  0  0  0
   -6.6977    2.5893   -2.3998 H   0  0  0  0  0
   -8.0464    4.2882   -3.6719 H   0  0  0  0  0
   -8.8193    4.8138   -2.1985 H   0  0  0  0  0
   -8.5665    2.0460   -4.6615 H   0  0  0  0  0
  -12.3527    1.7847   -1.4601 H   0  0  0  0  0
  -10.5964    3.4774   -1.1348 H   0  0  0  0  0
  1  9  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 36  1  0  0  0
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 15 21  1  0  0  0
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 23 24  1  0  0  0
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 25 44  1  0  0  0
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 31 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL570521

>  <PubChem CID>
45487003

>  <Formula>
C21H15Cl3N4O3S2

>  <Molecular Weight>
541.846000

>  <IUPAC Name>
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[2-(3,4-dichlorophenyl)ethyl]benzamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC2=NSN=C2C(=C1)S(=O)(=O)NC3=C(C=CC(=C3)Cl)C(=O)NCCC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1=CC2=NSN=C2C(=C1)S(=O)(=O)NC3=C(C=CC(=C3)Cl)C(=O)NCCC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H15Cl3N4O3S2/c22-13-5-6-14(21(29)25-9-8-12-4-7-15(23)16(24)10-12)18(11-13)28-33(30,31)19-3-1-2-17-20(19)27-32-26-17/h1-7,10-11,28H,8-9H2,(H,25,29)

>  <InChI Key>
AFKAKAHYZGKTTI-UHFFFAOYSA-N

